3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 95 0 0 0 0 0 0 0999 V2000
-1.2488 2.3525 -0.2563 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3113 2.0492 -2.4534 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1344 0.1870 1.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9987 -1.7573 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -0.6446 -1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6884 -3.1320 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6774 -2.1430 0.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 -1.4790 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9711 2.8231 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1950 -2.7138 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 0.9226 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7631 -0.0971 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7680 1.9727 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 -1.3061 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1646 0.4367 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 0.6838 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3824 -0.8823 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 0.4114 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 2.4810 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 1.7006 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 -2.1458 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 -1.4673 2.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 -2.4753 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6335 4.3370 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1810 2.5605 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 2.6148 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1204 0.9072 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 -0.4113 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 1.3313 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 1.8417 -2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6494 -2.9433 -2.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7141 -3.0666 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5160 -3.8116 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 2.4125 2.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9011 0.0953 3.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1317 0.7957 2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 2.8101 -2.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0418 0.4052 -2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7467 -0.4913 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1060 -0.9937 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8106 -1.8128 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1417 -2.3576 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -0.1439 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 3.4690 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 -3.1499 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 -1.5920 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0270 -2.2755 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -2.4658 3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 -1.1630 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 -0.7851 3.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4370 -3.5116 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 -2.3285 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 -2.4488 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1513 4.5401 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 4.7139 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5402 4.9531 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8246 1.7474 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8605 2.4054 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8531 3.4288 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 3.3303 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 2.7715 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 1.6192 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 -0.6793 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 2.3708 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 -2.7920 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1569 -2.3135 -3.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 -3.9791 -3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2916 -2.2953 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1399 -3.1868 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8889 -4.0154 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 -3.8330 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4367 -3.6315 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 -4.8120 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 2.7624 3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 2.5889 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7671 3.0600 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0883 0.5245 4.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2297 -0.9463 3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 0.0924 3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4228 1.3029 3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6989 1.2522 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4692 -0.2386 2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 3.8544 -2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 2.5737 -4.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 2.7469 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4625 -0.3144 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 0.0832 -3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 0.3125 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9551 -1.6346 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9683 -1.6119 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7379 -0.1449 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1764 -2.6588 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9822 -1.1892 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5582 -3.4969 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 30 1 0 0 0 0
2 27 1 0 0 0 0
2 30 1 0 0 0 0
3 16 1 0 0 0 0
3 39 1 0 0 0 0
4 17 1 0 0 0 0
4 89 1 0 0 0 0
5 39 2 0 0 0 0
6 42 1 0 0 0 0
6 94 1 0 0 0 0
7 42 2 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 2 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 37 1 0 0 0 0
30 38 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
41 42 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)
4.3 InChlKey
RKSMVPNZHBRNNS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
